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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Sliceable, Moldable, and Highly Conductive Electrolytes for All-Solid-State Batteries

All-solid-state batteries (ASSBs) require solid electrolytes with high ionic conductivity, stability, and deformability for optimal energy and power density. Here, we developed lithium-deficient lithium yttrium bromide (LYB) solid electrolytes, Li 3–x YBr 6–x (0 ≤ x ≤ 0.50), using a comelting method with controlled lithium deficiency. These electrolytes exhibit favorable mechanical properties such as high moldability and sliceability. The Li 2.65 YBr 5.65 composition has an ionic conductivity of 4.49 mS cm –1 at 25 °C and an activation energy of 0.28 eV. Compared to Li 3 YBr 6 , Li 2.65 YBr 5.65 demonstrates improved rate performance and cycling stability in ASSBs. High-resolution X-ray diffraction confirms the formation of the LYB phase with a C2/m space group. Structural analysis reveals increased cation disorder and larger polyhedral volumes for x > 0 in Li 3–x YBr 6–x , contributing to reduced Li + migration energy barriers. Bond valence site energy calculations and molecular dynamics simulations reveal enhanced 3D lithium-ion transport. NMR spectroscopy further highlights increased Li + dynamics and impurity elimination.

Poudel, Tej P. [Florida State Univ., Tallahassee, ↗
DOE OSTI2025

Ultrafast Events in Electrocyclic Ring-Opening Reactions

Electrocyclic reactions are characterized by the concerted formation and cleavage of multiple σ and π bonds in a molecular system and have been extensively studied since they were introduced by Robert Burns Woodward and Roald Hoffmann in 1965. Recent advances and the integration of time-resolved experiments and nonadiabatic quantum molecular dynamics simulations have transformed the traditional understanding of electrocyclic reactions beyond the Woodward–Hoffmann rules. In this review, we focus on recent studies of 1,3-cyclohexadiene and two of its derivatives, α-phellandrene and α-terpinene, to shed light on the underlying mechanisms of electrocyclic photochemical reactions. We highlight recent progress in ultrafast electron diffraction techniques and the simulation approach of ab initio multiple spawning. Together, these approaches can elucidate molecular structure dynamics from femtosecond to picosecond timescales as well as nuclear and electronic responses at conical intersections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Glovebox Fires Phase 1: Simulations of Open Burner Experiments

Understanding the duration of a fire required to breach a glovebox via glove ports and/or windows within a facility is important in developing mitigation strategies for safety. To facilitate this understanding, both simulation and experiments are utilized. The approach is to first validate the Computation Fluid Dynamics (CFD) code, Fire Dynamics Simulator (FDS), with experimental data collected by New Mexico Tech (NMT) and then perform simulations of full-scale rooms containing gloveboxes to assess numerous scenarios which would otherwise be cost-prohibitive experimentally. This report provides comparison to first-phase experiments involving a fire without a glovebox. A subsequent report will provide comparison to experiments involving a glovebox. The results indicate good agreement with FDS tending to over predict the pre-mixed and diffusion-mode tests by 6% and 10%, respectively.

42 ENGINEERING↗
DOE OSTI2021

Biomembrane Structure and Material Properties Studied With Neutron Scattering

Cell membranes and their associated structures are dynamical supramolecular structures where different physiological processes take place. Detailed knowledge of their static and dynamic structures is therefore needed, to better understand membrane biology. The structure–function relationship is a basic tenet in biology and has been pursued using a range of different experimental approaches. In this review, we will discuss one approach, namely the use of neutron scattering techniques as applied, primarily, to model membrane systems composed of lipid bilayers. An advantage of neutron scattering, compared to other scattering techniques, is the differential sensitivity of neutrons to isotopes of hydrogen and, as a result, the relative ease of altering sample contrast by substituting protium for deuterium. This property makes neutrons an ideal probe for the study of hydrogen-rich materials, such as biomembranes. In this review article, we describe isotopic labeling studies of model and viable membranes, and discuss novel applications of neutron contrast variation in order to gain unique insights into the structure, dynamics, and molecular interactions of biological membranes. We specifically focus on how small-angle neutron scattering data is modeled using different contrast data and molecular dynamics simulations. We also briefly discuss neutron reflectometry and present a few recent advances that have taken place in neutron spin echo spectroscopy studies and the unique membrane mechanical data that can be derived from them, primarily due to new models used to fit the data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

3D structure of anisotropic flow in small collision systems at energies available at the BNL Relativistic Heavy Ion Collider

Here, we present (3 + 1)-dimensional [(3 + 1)D] dynamical simulations of asymmetric nuclear collisions at the BNL Relativistic Heavy Ion Collider (RHIC). Employing a dynamical initial state model coupled to (3 + 1)D viscous relativistic hydrodynamics, we explore the rapidity dependence of anisotropic flow in the RHIC small system scan at 200 GeV center-of-mass energy. We calibrate parameters to describe central 3 He + Au collisions and make extrapolations to d + Au and p + Au collisions. Our calculations demonstrate that approximately 50% of the v 3 (p T ) difference between the measurements by the STAR and PHENIX Collaborations can be explained by the use of reference flow vectors from different rapidity regions. This emphasizes the importance of longitudinal flow decorrelation for anisotropic flow measurements in asymmetric nuclear collisions, and the need for (3 + 1)D simulations. We also present results for the beam energy dependence of particle spectra and anisotropic flow in d + Au collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Simulating non-native cubic interactions on noisy quantum machines

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we show that simulation results are significantly improved when the quantum program is compiled using modular gates instead of a restricted set of standard gates. We demonstrate the general methodology by solving a cubic interaction problem, which appears in nonlinear optics, gauge theories, as well as plasma and fluid dynamics. To encode the non-native Hamiltonian evolution, we decompose the Hilbert space into a direct sum of invariant subspaces in which the nonlinear problem is mapped to a finite-dimensional Hamiltonian simulation problem. Furthermore, in a three-states example, the resultant unitary evolution is realized by a product of approximately 20 standard gates, using which approximately ten simulation steps can be carried out on state-of-the-art quantum hardware before results are corrupted by decoherence. In comparison, the simulation depth is improved by more than an order of magnitude when the unitary evolution is realized as a single cubic gate, which is compiled directly using optimal control. Alternatively, parametric gates may also be compiled by interpolating control pulses. Modular gates thus obtained provide high-fidelity building blocks for quantum Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Molecular Dynamics Study of Creep Deformation in Nickel-based Superalloy

The present study employs molecular dynamics simulations of Ni-based superalloy to investigate the creep behavior under uniaxial compression test. Dislocation dynamics is analyzed for the nickel-based single crystal superalloy with the presence of void and with varying the distribution of gamma-prime phase The results show that multiple-void systems are more prone to yield than single-void systems and single-void systems are more prone to yield than the system withoutvoid. From the simulations, it has been determined that the creep mechanism in Ni/Ni3Al is subject to change on the applied stress depending on the distribution of gamma-prime phases change. Dislocation behavior is also observed in addition to the time evolution of dislocation nucleation and growth to quantify the propensity and mechanism of creep in nickel-based single crystal superalloy. The studies confirmed that dislocation length prior to plastic deformation decreased as the number of voids increased. In addition, the deformation behavior for finegrained nickel-based polycrystalline superalloy upon grain size variation is also investigated. Our findings show that both the movement mechanisms of the grains and grain boundaries and the relationship between grain size and yield strength are highly affected by the grain size of the materials. All the databases have then been classified to accurately predict the target class vi machine learning using the data mining tool WEKA.

creep, nickel-based superalloy, molecular dynamics↗
DOE OSTI2022

Quantum simulation of nonequilibrium dynamics and thermalization in the Schwinger model

In this work, we present simulations of nonequilibrium dynamics of quantum field theories on digital quantum computers. As a representative example, we consider the Schwinger model, a (1+1)-dimensional U(1) gauge theory, coupled through a Yukawa-type interaction to a thermal environment described by a scalar field theory. We use the Hamiltonian formulation of the Schwinger model discretized on a spatial lattice. With the thermal scalar fields traced out, the Schwinger model can be treated as an open quantum system and its real-time dynamics are governed by a Lindblad equation in the Markovian limit. The interaction with the environment ultimately drives the system to thermal equilibrium. In the quantum Brownian motion limit, the Lindblad equation is related to a field theoretical Caldeira-Leggett equation. By using the Stinespring dilation theorem with ancillary qubits, we perform studies of both the nonequilibrium dynamics and the preparation of a thermal state in the Schwinger model using IBM's simulator and quantum devices. The real-time dynamics of field theories as open quantum systems and the thermal state preparation studied here are relevant for a variety of applications in nuclear and particle physics, quantum information and cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

State predictive information bottleneck

We report the ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics simulations is heavily dependent on the knowledge of a low-dimensional manifold (parameterized by a reaction coordinate or RC) that typically distinguishes between relevant metastable states, and which captures the relevant slow dynamics of interest. Methods based on machine learning and artificial intelligence have been proposed over the years to deal with learning such low-dimensional manifolds, but they are often criticized for a disconnect from more traditional and physically interpretable approaches. To deal with such concerns, in this work we propose a deep learning based state predictive information bottleneck approach to learn the RC from high-dimensional molecular simulation trajectories. We demonstrate analytically and numerically how the RC learnt in this approach is connected to the committor in chemical physics and can be used to accurately identify transition states. A crucial hyperparameter in this approach is the time delay or how far into the future the algorithm should make predictions about. Through careful comparisons for benchmark systems, we demonstrate that this hyperparameter choice gives useful control over how coarse-grained we want the metastable state classification of the system to be. We thus believe that this work represents a step forward in systematic application of deep learning based ideas to molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Oscillation-like diffusion of two-dimensional liquid dusty plasmas on one-dimensional periodic substrates with varied widths

The long-time diffusion of two-dimensional dusty plasmas on a one-dimensional periodic substrate with varying widths is investigated using Langevin dynamical simulations. When the substrate is narrow and the dust particles form a single row, the diffusion is the smallest in both directions. In this study, we find that as the substrate width gradually increases to twice its initial value, the long-time diffusion of the two-dimensional dusty plasmas first increases, then decreases, and finally increases again, giving an oscillation-like diffusion with varying substrate widths. When the width increases to a specific value, the dust particles within each potential well arrange themselves in a stable zigzag pattern, greatly reducing the diffusion and leading to the observed oscillation in the diffusion with the increase in the width. In addition, the long-time oscillation-like diffusion is consistent with the number of dust particles that are hopping across the potential wells of the substrate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Linking Friction Scales from Nano to Macro via Avalanches

Abstract Steady-state fluctuations in the friction force of molybdenum disulfide (MoS 2 ), a prototypical lamellar solid, were analyzed experimentally for newton-scale forces and computationally via molecular dynamics simulations for nanonewton-scale forces. A mean field model links the statics and the dynamics of the friction behavior across these eight orders of magnitude in friction force and six orders of magnitude in friction force fluctuations (i.e., avalanches). Both the statistics and dynamics of the avalanches match model predictions, indicating that friction can be characterized as a series of avalanches with properties that are predictable over a wide range of scales.

Salners, Tyler (ORCID:0000000332647944)↗
DOE OSTI2024

Cavity Controlled Upconversion in CdSe Nanoplatelet Polaritons

Exciton-polaritons provide a versatile platform for investigating quantum electrodynamics effects in chemical systems, such as polariton-altered chemical reactivity. However, using polaritons in chemical contexts will require a better understanding of their photophysical properties under ambient conditions, where chemistry is typically performed. Here, we used cavity quality factor to control strong light–matter interactions and in particular the excited state dynamics of colloidal CdSe nanoplatelets (NPLs) coupled to a Fabry– Pérot optical cavity. With increasing cavity quality factor, we observe significant population of the upper polariton (UP) state, exemplified by the rare observation of substantial UP photoluminescence (PL). Excitation of the lower polariton (LP) states results in upconverted PL emission from the UP branch due to efficient exchange of population between the LP, UP and the reservoir of dark states present in collectively coupled polaritonic systems. In addition, we measure time scales for polariton dynamics ~100 ps, implying great potential for NPL based polariton systems to affect photochemical reaction rates. State-of-the-art quantum dynamical simulations show outstanding quantitative agreement with experiments, and thus provide important insight into polariton photophysical dynamics of collectively coupled nanocrystal-based systems. These findings represent a significant step toward the development of practical polariton photochemistry platforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Role of Nonequilibrium Solvent Effects in Enhancing Direct CO 2 Capture at the Air–Aqueous Amino Acid Interface

Direct air capture (DAC) technologies are limited by the poor understanding of the dynamic role of interfaces in modulating the chemisorption of CO 2 from air into solutions. While the reactivity of aqueous amine-based solvents in the bulk environment is strongly inhibited by nonequilibrium solvent effects, promoting DAC at interfaces posits a possibility to reduce the coupling with the solvent and significantly accelerate DAC. Building on an experimentally proven concept to bring an anionic glycine absorbent to the interface through ion-pairing interactions with a positively charged surfactant, we establish the fundamental time scales for key elementary steps involved in DAC with rate theory and enhanced-sampling ab initio molecular dynamics simulations. Here, we elucidate the mechanism by which water influences the free energy barriers and dynamical crossing-recrossing of those barriers, affecting the reaction rates. We find that water reorganizes to partially dehydrate [-NH 2 ], facilitating S N 2-based CO 2 conversion to a zwitterion, which then releases a proton via overhydration of [-NH 2 ]. The low-density interfacial water favors dehydration over overhydration, leading to a comparatively higher barrier (slower kinetics) for proton release. The barrier-recrossing events neutralize this effect, letting both steps occur at the same time scale (sub-microseconds) and making the overall DAC process faster at the interface than in the bulk water. Such an understanding of environment-sensitive solvent effects on the reaction kinetics will help design tailored interfaces for enhanced CO 2 capture kinetics via control of solvation and ion paring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects

Abstract Surface defects in semiconducting materials, though they have been widely studied, remain a prominent source of loss in optoelectronic devices; here we sought a new angle of approach, looking into the dynamic roles played by surface defects under atmospheric stressors and their chemical passivants in the lifetime of optoelectronic materials. We find that surface defects possess properties distinct from those of bulk defects. ab initio molecular dynamics simulations reveal a previously overlooked reversible degradation mechanism mediated by hydrogen vacancies. We find that dynamic surface adsorption affinity (DAA) relative to surface treatment ligands is a surrogate for passivation efficacy, a more strongly-correlated feature than is the static binding strength emphasized in prior reports. This guides us to design targeted passivator ligands with high molecular polarity: for example, 4-aminobutylphosphonic acid exhibits strong DAA and provides defect passivation applicable to a range of perovskite compositions, including suppressed hydrogen vacancy formation, enhanced photovoltaic performances and operational stability in perovskite solar cells.

Science & Technology - Other Topics↗
DOE OSTI2020

Dynamic Model Reduction for Large-Scale Power Systems Using Wide-Area Measurements

To perform faster than the real-time dynamic simulation of large-scale power systems, it is necessary to reduce the simulated system size by using equivalents for surrounding areas of the study area, and existing dynamic model reduction approach could provide the needed structure of the reduced area. However, further parameter optimization is required to achieve the desired accuracy. In this paper, a particle swarm optimization (PSO) based approach is used to solve the above problem. Parameters for the individual dynamic elements in the reduced system are calibrated repeatedly until the wide-area measurements of the reduced model and the original model are very similar to each other with satisfactory accuracy. Results indicate that after optimization, the dynamic response of the reduced model matches better with that of the original one than using existing methods. Under both the generator-trip event and the bus-fault event, the reduced model has a higher frequency match and less power mismatch.

42 ENGINEERING↗
DOE OSTI2021

A New Distributed Model-Free Control Strategy to Diminish Distribution System Voltage Violations

This paper proposes a new distributed model-free control (MFC) strategy for dynamic voltage control to diminish distribution systems' voltage violations. The objective is to maintain all critical load bus voltages within the acceptable ANSI Range A (+/- 5% of nominal). The distributed MFC strategy, which only requires local voltage measurements from designated load buses, controls online the reactive power generation of available synchronous generator (SG)-based and photovoltaic (PV)-based distributed generators (DGs). The distributed MFC strategy is computationally efficient and does not require modelling of the different system components and disturbances. Time-domain dynamic simulations are conducted for the 21-bus test distribution system fed by multiple DGs to verify the performance of the proposed MFC strategy, and the results are compared against the conventional model-based microgrid voltage stabilizer (MGVS) control strategy. The simulation results show that the distributed MFC strategy provides minimal voltage violations and achieves the dynamic voltage stability of the system under diverse disturbances.

Hatipoglu, Kenan↗